Structure of PDB 4j91 Chain A Binding Site BS01

Receptor Information
>4j91 Chain A (length=205) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFAVIGLGRFGGSICKELHRMGHEVLAVDINEEKVNAYASYATHAVIANA
TEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQNY
YHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNYIDLSIVELLLDSK
SIIDLNVRAGCTILAIKHHGDICLSPAPEDIIREQDCLVIMGHKKDIKRF
ENEGM
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4j91 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j91 The structure of the KtrAB potassium transporter
Resolution2.93 Å
Binding residue
(original residue number in PDB)		L14 G15 R16 F17 D36 I37 K41 A57 I78 G79 K103
Binding residue
(residue number reindexed from 1)		L7 G8 R9 F10 D29 I30 K34 A50 I71 G72 K96
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008324 monoatomic cation transmembrane transporter activity
GO:0042802 identical protein binding
Biological Process
GO:0006813 potassium ion transport
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4j91, PDBe:4j91, PDBj:4j91
PDBsum4j91
PubMed23598340
UniProtO32080|KTRA_BACSU Ktr system potassium uptake protein A (Gene Name=ktrA)

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